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NCID-ZINC05573045

 MMsINC code: MMs02476577
Type: Neutral
Formula: C9H7N3OS
SMILES:   S1(=O)(=N\C(=N\C#N)\c2c1cccc2)C
InChI:   InChI=1/C9H7N3OS/c1-14(13)8-5-3-2-4-7(8)9(12-14)11-6-10/h2-5H,1H3/b11-9-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=35.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.50405  SlogP: 1.48968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905151  Sterimol/B1: 2.37994  Sterimol/B2: 2.47147  Sterimol/B3: 4.4279
  Sterimol/B4: 7.09561  Sterimol/L: 11.3203 
 
 Surface and Volume Properties
  Accessible surface: 387.975  Positive charged surface: 190.534  Negative charged surface: 197.442  Volume: 177.25
  Hydrophobic surface: 234.482  Hydrophilic surface: 153.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.